Accurate temperature-dependent ideal-gas internal partition functions, Qint(T), and several derived thermochemical functions are reported for heavy water, with an oxygen content corresponding to the isotopic composition of Vienna Standard Mean Ocean Water (VSMOW), and its constituent isotopologues, D216O, D217O, and D218O, for temperatures between 0 and 6000 K. The nuclear-spin-dependent partition functions are obtained by the direct summation technique, involving altogether about 16 000 measured and more than nine million computed bound rovibrational energy levels for the three molecules. Reliable standard uncertainties, as a function of temperature, are estimated for each thermochemical quantity determined, including the enthalpy, the entropy, and the isobaric heat capacity of the individual nuclear-spin-equilibrated isotopologues and of heavy water. The accuracy of the heavy-water ideal-gas Cp(T) is unprecedented, below 0.01% up to 1800 K. All the thermochemical functions are reported, in 1 K increment...

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重水及其取代物同位素体的推荐理想气体热化学函数

报道了重水的精确温度相关理想气体内部分配函数 Qint(T) 和几个派生的热化学函数，其氧含量对应于维也纳标准平均海水 (VSMOW) 的同位素组成及其组成同位素、D216O、D217O 和 D218O，温度在 0 到 6000 K 之间。核自旋相关的配分函数是通过直接求和技术获得的，总共涉及大约 16 000 个测量的和超过 900 万个计算的约束振动能级，用于三个分子。可靠的标准不确定度，作为温度的函数，对每个确定的热化学量进行估计，包括焓、熵、以及单个核自旋平衡同位素体和重水的等压热容。重水理想气体 Cp(T) 的精度是前所未有的，低于 0.01%，最高可达 1800 K。所有热化学函数都以 1 K 的增量报告......